SBr2O
Alexandria ALEXAlex-ID: agm005707402 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9021_spg11
SBr2O
2023-07-14 20:45:01.097270
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005707402).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005707402
data_agm005707402
_cell_length_a 4.62035
_cell_length_b 6.20449
_cell_length_c 13.10423
_cell_angle_alpha 76.96832
_cell_angle_beta 110.88366
_cell_angle_gamma 129.86129
_cell_volume 269.40878
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S1 S 0.11249 0.84618 0.24961 1.00000
S2 S 0.88751 0.15382 0.75039 1.00000
Br1 Br 0.83566 0.27185 0.89441 1.00000
Br2 Br 0.16434 0.72815 0.10559 1.00000
Br3 Br 0.45756 0.73143 0.39398 1.00000
Br4 Br 0.54244 0.26857 0.60602 1.00000
O1 O 0.33809 0.14956 0.24948 1.00000
O2 O 0.66191 0.85044 0.75052 1.00000
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